GENERAL INFO

Title: 000090347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -535.076012232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1307 -0.1813 0.1720 0.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2146 -76.7931 -74.2895 -6.1636 -3.3574 -0.8101

JOB |

Energies

Energy Value Units
SCF Done: -535.075998083 Eh
Zero-point correction 0.288194 Eh
Thermal correction to Energy 0.302261 Eh
Thermal correction to Enthalpy 0.303205 Eh
Thermal correction to Gibbs Free Energy 0.245968 Eh
Sum of electronic and zero-point Energies -534.787804 Eh
Sum of electronic and thermal Energies -534.773737 Eh
Sum of electronic and thermal Enthalpies -534.772793 Eh
Sum of electronic and thermal Free Energies -534.830030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1354 -0.1913 -0.1570 0.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0912 -76.8550 -74.3648 5.6709 -3.8798 1.0125

Report data Creative Commons License
This HTML file Creative Commons License